Molecule card · MolClass #43232

24784494

24784494: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24784494Mitochondrial Fusion · compound_name
MolClass ID: 43232
InChIKey: KITUNTLZXUHISK-NTBGKDNCSA-N
Canonical SMILES: CC(C)C(NC(=O)C(NC(=O)C2OC1OC(C)(C)OC1C3OC(C)(C)OC23)C(C)C)C(=O)O
Standard InChI: InChI=1S/C22H36N2O9/c1-9(2)11(17(25)24-12(10(3)4)19(27)28)23-18(26)15-13-14(31-21(5,6)30-13)16-20(29-15)33-22(7,8)32-16/h9-16,20H,1-8H3,(H,23,26)(H,24,25)(H,27,28)/t11?,12?,13-,14+,15?,16-,20-/m1/s1
Stored Murcko scaffold: O1COC2C1OCC3OCOC32

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

104234233#25109
24790453#40117
24790631#41233
24803230#42160
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1#156182

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.032; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24784494